dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate

C14H15NO6 — CID 168566533

IUPACdimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)OC)C(=O)OC
InChIInChI=1S/C14H15NO6/c1-19-12(16)8-11(14(18)21-3)15-10-7-5-4-6-9(10)13(17)20-2/h4-8,15H,1-3H3/b11-8+
InChIKeyOIDCSVBPQCLRFC-DHZHZOJOSA-N
MW293.28 g/mol
LogP1.12
Rot. Bonds5

About dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate

dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate (PubChem CID 168566533) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
PubChem CID168566533
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Namedimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1C(=O)OC)C(=O)OC
InChIInChI=1S/C14H15NO6/c1-19-12(16)8-11(14(18)21-3)15-10-7-5-4-6-9(10)13(17)20-2/h4-8,15H,1-3H3/b11-8+
InChIKeyOIDCSVBPQCLRFC-DHZHZOJOSA-N
XLogP1.12
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate
CID 168569415
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
methyl 2-[[(Z)-1,4-dioxo-1,4-diphenylbut-2-en-2-yl]amino]benzoate
CID 13193830

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate (CID 168566533) is dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate?
The InChIKey is OIDCSVBPQCLRFC-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H15NO6/c1-19-12(16)8-11(14(18)21-3)15-10-7-5-4-6-9(10)13(17)20-2/h4-8,15H,1-3H3/b11-8+.
What are the key properties of dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate?
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate has a molecular weight of 293.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate is sourced from PubChem (CID 168566533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).